1-[2-(diethylamino)-3H-azepin-4-yl]ethanone

C12H18N2O — CID 134915401

IUPAC1-[2-(diethylamino)-3H-azepin-4-yl]ethanone
SMILESCCN(CC)C1=NC=CC=C(C(C)=O)C1
InChIInChI=1S/C12H18N2O/c1-4-14(5-2)12-9-11(10(3)15)7-6-8-13-12/h6-8H,4-5,9H2,1-3H3
InChIKeyMJQADGWFKDSGGW-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.16
Rot. Bonds3

About 1-[2-(diethylamino)-3H-azepin-4-yl]ethanone

1-[2-(diethylamino)-3H-azepin-4-yl]ethanone (PubChem CID 134915401) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-[2-(diethylamino)-3H-azepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(diethylamino)-3H-azepin-4-yl]ethanone
PubChem CID134915401
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-[2-(diethylamino)-3H-azepin-4-yl]ethanone
SMILESCCN(CC)C1=NC=CC=C(C(C)=O)C1
InChIInChI=1S/C12H18N2O/c1-4-14(5-2)12-9-11(10(3)15)7-6-8-13-12/h6-8H,4-5,9H2,1-3H3
InChIKeyMJQADGWFKDSGGW-UHFFFAOYSA-N
XLogP2.16
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-piperidin-1-yl-3H-azepin-6-yl)ethanone
CID 13642141
1-(2-piperidin-1-yl-3H-azepin-5-yl)ethanone
CID 13642142
1-[2-(diethylamino)-3H-azepin-5-yl]ethanone
CID 85568178
2-(diethylamino)-N,N-diethyl-3H-azepine-4-carboxamide
CID 134915400
1-[2-(diethylamino)-3H-azepin-6-yl]ethanone
CID 134989495
N'-ethenyl-N-methyl-N-[(4Z)-2-methyl-6-methylidene-7-oxoocta-1,4-dien-4-yl]ethanimidamide
CID 143343979

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-3H-azepin-4-yl]ethanone?
The IUPAC name of 1-[2-(diethylamino)-3H-azepin-4-yl]ethanone (CID 134915401) is 1-[2-(diethylamino)-3H-azepin-4-yl]ethanone.
What is the SMILES notation for 1-[2-(diethylamino)-3H-azepin-4-yl]ethanone?
The canonical SMILES for 1-[2-(diethylamino)-3H-azepin-4-yl]ethanone is CCN(CC)C1=NC=CC=C(C(C)=O)C1.
What is the InChIKey of 1-[2-(diethylamino)-3H-azepin-4-yl]ethanone?
The InChIKey is MJQADGWFKDSGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-14(5-2)12-9-11(10(3)15)7-6-8-13-12/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-[2-(diethylamino)-3H-azepin-4-yl]ethanone?
1-[2-(diethylamino)-3H-azepin-4-yl]ethanone has a molecular weight of 206.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-3H-azepin-4-yl]ethanone is sourced from PubChem (CID 134915401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).